2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine

C91H87F3N16O4S5 — CID 158298930

About 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine

2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine (PubChem CID 158298930) has the molecular formula C91H87F3N16O4S5 and a molecular weight of 1686.13 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
• PubChem CID: 158298930
• Molecular Formula: C91H87F3N16O4S5
• Molecular Weight: 1686.13 g/mol
• Exact Mass: 1684.57
• IUPAC Name: 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
• SMILES: COc1ccc(C)cc1.Cc1ccc(C(F)(F)F)cn1.Cc1ccc2nonc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2scnc2c1.Cc1cnccn1.Cc1csc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2cccnc2s1.Cc1nccc(-c2cccs2)n1.Cc1ncccn1.Cc1noc(-c2ccccc2)n1
• InChI: InChI=1S/C9H8N2O.C9H8N2S.C9H9NS.C9H8S.C8H7NO.C8H7NS.C8H10O.C7H6F3N.C7H6N2O.C7H6N2S.2C5H6N2/c1-7-10-9(12-11-7)8-5-3-2-4-6-8;1-7-10-5-4-8(11-7)9-3-2-6-12-9;1-6-3-4-9-8(5-6)10-7(2)11-9;1-7-6-10-9-5-3-2-4-8(7)9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-2-3-8-7(4-6)9-5-10-8;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(4-11-5)7(8,9)10;1-5-2-3-6-7(4-5)9-10-8-6;1-5-9-6-3-2-4-8-7(6)10-5;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5/h2*2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2*2-5H,1H3;3-6H,1-2H3;2-4H,1H3;2*2-4H,1H3;2*2-4H,1H3
• InChIKey: GMGKNDHHPIXTQN-UHFFFAOYSA-N
• XLogP: 24.94
• TPSA: 254.89 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 3
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.13
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine?

The IUPAC name of 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine (CID 158298930) is 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine?

The canonical SMILES for 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine is COc1ccc(C)cc1.Cc1ccc(C(F)(F)F)cn1.Cc1ccc2nonc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2scnc2c1.Cc1cnccn1.Cc1csc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2cccnc2s1.Cc1nccc(-c2cccs2)n1.Cc1ncccn1.Cc1noc(-c2ccccc2)n1.

What is the InChIKey of 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine?

The InChIKey is GMGKNDHHPIXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C9H8N2S.C9H9NS.C9H8S.C8H7NO.C8H7NS.C8H10O.C7H6F3N.C7H6N2O.C7H6N2S.2C5H6N2/c1-7-10-9(12-11-7)8-5-3-2-4-6-8;1-7-10-5-4-8(11-7)9-3-2-6-12-9;1-6-3-4-9-8(5-6)10-7(2)11-9;1-7-6-10-9-5-3-2-4-8(7)9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-2-3-8-7(4-6)9-5-10-8;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(4-11-5)7(8,9)10;1-5-2-3-6-7(4-5)9-10-8-6;1-5-9-6-3-2-4-8-7(6)10-5;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5/h2*2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2*2-5H,1H3;3-6H,1-2H3;2-4H,1H3;2*2-4H,1H3;2*2-4H,1H3.

What are the key properties of 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine?

2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine has a molecular weight of 1686.13 g/mol, XLogP of 24.94, 3 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158298930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).